2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene

C28H31F3O — CID 121369863

IUPAC2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)c(F)c1F
InChIInChI=1S/C28H31F3O/c1-3-5-7-9-20-10-12-21(13-11-20)23-15-14-22(19-25(23)29)24-16-17-26(28(31)27(24)30)32-18-8-6-4-2/h10-17,19H,3-9,18H2,1-2H3
InChIKeyAZDNCKPGCGTCKC-UHFFFAOYSA-N
MW440.55 g/mol
LogP8.74
Rot. Bonds11

About 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene

2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene (PubChem CID 121369863) has the molecular formula C28H31F3O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
PubChem CID121369863
Molecular FormulaC28H31F3O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)c(F)c1F
InChIInChI=1S/C28H31F3O/c1-3-5-7-9-20-10-12-21(13-11-20)23-15-14-22(19-25(23)29)24-16-17-26(28(31)27(24)30)32-18-8-6-4-2/h10-17,19H,3-9,18H2,1-2H3
InChIKeyAZDNCKPGCGTCKC-UHFFFAOYSA-N
XLogP8.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-butoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 159733897
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
CID 121369860
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene (CID 121369863) is 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene is CCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene?
The InChIKey is AZDNCKPGCGTCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O/c1-3-5-7-9-20-10-12-21(13-11-20)23-15-14-22(19-25(23)29)24-16-17-26(28(31)27(24)30)32-18-8-6-4-2/h10-17,19H,3-9,18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene?
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene has a molecular weight of 440.55 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene is sourced from PubChem (CID 121369863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).